4-(iodomethyl)-2-methoxy-1-methylsulfanylbenzene

C9H11IOS — CID 91881553

IUPAC4-(iodomethyl)-2-methoxy-1-methylsulfanylbenzene
SMILESCOc1cc(CI)ccc1SC
InChIInChI=1S/C9H11IOS/c1-11-8-5-7(6-10)3-4-9(8)12-2/h3-5H,6H2,1-2H3
InChIKeyMLVJNOKQVITHNP-UHFFFAOYSA-N
MW294.16 g/mol
LogP3.35
Rot. Bonds3

About 4-(iodomethyl)-2-methoxy-1-methylsulfanylbenzene

4-(iodomethyl)-2-methoxy-1-methylsulfanylbenzene (PubChem CID 91881553) has the molecular formula C9H11IOS and a molecular weight of 294.16 g/mol. Its IUPAC name is 4-(iodomethyl)-2-methoxy-1-methylsulfanylbenzene.

Molecular Properties

Compound Name4-(iodomethyl)-2-methoxy-1-methylsulfanylbenzene
PubChem CID91881553
Molecular FormulaC9H11IOS
Molecular Weight294.16 g/mol
Exact Mass293.96
IUPAC Name4-(iodomethyl)-2-methoxy-1-methylsulfanylbenzene
SMILESCOc1cc(CI)ccc1SC
InChIInChI=1S/C9H11IOS/c1-11-8-5-7(6-10)3-4-9(8)12-2/h3-5H,6H2,1-2H3
InChIKeyMLVJNOKQVITHNP-UHFFFAOYSA-N
XLogP3.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.16
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-1-methylsulfanyl-4-propylbenzene
CID 91881478
2-(3-methoxy-4-methylsulfanylphenyl)-N-methylethanamine
CID 117302149
N-[(3-methoxy-4-methylsulfanylphenyl)methyl]cyclopropanamine
CID 115597475
4-(iodomethyl)-2-methoxyphenol
CID 15255516
2-bromo-4-(iodomethyl)-1-methylsulfanylbenzene
CID 91881549
(2R)-1-[(3-methoxy-4-methylsulfanylphenyl)methylamino]propan-2-ol
CID 103884180
ethyl 2-(3-methoxy-4-methylsulfanylphenyl)acetate
CID 91881387
1-[(3-methoxy-4-methylsulfanylphenyl)methyl]piperazine
CID 117384517
1,4-dimethoxy-2,5-bis(methylsulfanyl)benzene
CID 2802745
4-(iodomethyl)-2-methoxybenzonitrile
CID 106794525
1-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-3,3-dimethylbutan-2-ol
CID 111119108
(2S)-2-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-3-methylbutanoic acid
CID 120510529

Frequently Asked Questions

What is the IUPAC name of 4-(iodomethyl)-2-methoxy-1-methylsulfanylbenzene?
The IUPAC name of 4-(iodomethyl)-2-methoxy-1-methylsulfanylbenzene (CID 91881553) is 4-(iodomethyl)-2-methoxy-1-methylsulfanylbenzene.
What is the SMILES notation for 4-(iodomethyl)-2-methoxy-1-methylsulfanylbenzene?
The canonical SMILES for 4-(iodomethyl)-2-methoxy-1-methylsulfanylbenzene is COc1cc(CI)ccc1SC.
What is the InChIKey of 4-(iodomethyl)-2-methoxy-1-methylsulfanylbenzene?
The InChIKey is MLVJNOKQVITHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11IOS/c1-11-8-5-7(6-10)3-4-9(8)12-2/h3-5H,6H2,1-2H3.
What are the key properties of 4-(iodomethyl)-2-methoxy-1-methylsulfanylbenzene?
4-(iodomethyl)-2-methoxy-1-methylsulfanylbenzene has a molecular weight of 294.16 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(iodomethyl)-2-methoxy-1-methylsulfanylbenzene is sourced from PubChem (CID 91881553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).